Materials Data on CaCoN2 by Materials Project

Abstract

CaCoN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the sixth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. In the eighth Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the second Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the third Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the fourth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the fifth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Co–N bond length. In the sixth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the seventh Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (1.62 Å) Co–N bond length. In the eighth Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Co–N bond length. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the fourth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the fifth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the tenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the eleventh N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the twelfth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the thirteenth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Co4+ atom. In the fourteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom. In the fifteenth N3- site, N3- is bonded in a T-shaped geometry to two Ca2+ and one Co4+ atom. In the sixteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Co4+ atom.